|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM169298140 |
| 003 |
DE-627 |
| 005 |
20231223121032.0 |
| 007 |
tu |
| 008 |
231223s2007 xx ||||| 00| ||eng c |
| 028 |
5 |
2 |
|a pubmed24n0564.xml
|
| 035 |
|
|
|a (DE-627)NLM169298140
|
| 035 |
|
|
|a (NLM)17394241
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Maul, R
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine
|
| 264 |
|
1 |
|c 2007
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
|
| 338 |
|
|
|a Band
|b nc
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 14.09.2007
|
| 500 |
|
|
|a Date Revised 21.11.2013
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi-local gradient-corrected density functional theory calculations using a projector-augmented wave scheme and periodic boundary conditions. Equilibrium geometries, conformational energies, dipole moments, vibrational modes, and IR optical spectra are calculated from first principles. A comparison of our results with values obtained from quantum-chemistry methods with localized basis sets and nonlocal exchange-correlation functionals as well as with experimental data is made. For conformations containing strong intramolecular hydrogen bonds deviations in their energetic ordering occur, which are traced back to different treatments of spatial nonlocality in the exchange-correlation functional. However, even for these structures, the comparison of calculated and measured vibrational frequencies shows satisfying agreement
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
7 |
|a Cysteine
|2 NLM
|
| 650 |
|
7 |
|a K848JZ4886
|2 NLM
|
| 650 |
|
7 |
|a Alanine
|2 NLM
|
| 650 |
|
7 |
|a OF5P57N2ZX
|2 NLM
|
| 650 |
|
7 |
|a Glycine
|2 NLM
|
| 650 |
|
7 |
|a TE7660XO1C
|2 NLM
|
| 700 |
1 |
|
|a Ortmann, F
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Preuss, M
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Hannewald, K
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Bechstedt, F
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 11 vom: 15. Aug., Seite 1817-33
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:28
|g year:2007
|g number:11
|g day:15
|g month:08
|g pages:1817-33
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 28
|j 2007
|e 11
|b 15
|c 08
|h 1817-33
|